4,6-dimethyl-2H-azepine

C8H11N — CID 121306140

IUPAC4,6-dimethyl-2H-azepine
SMILESCC1=CCN=CC(C)=C1
InChIInChI=1S/C8H11N/c1-7-3-4-9-6-8(2)5-7/h3,5-6H,4H2,1-2H3
InChIKeyQIJNXPNVMDMQTC-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.96
Rot. Bonds

About 4,6-dimethyl-2H-azepine

4,6-dimethyl-2H-azepine (PubChem CID 121306140) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 4,6-dimethyl-2H-azepine.

Molecular Properties

Compound Name4,6-dimethyl-2H-azepine
PubChem CID121306140
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name4,6-dimethyl-2H-azepine
SMILESCC1=CCN=CC(C)=C1
InChIInChI=1S/C8H11N/c1-7-3-4-9-6-8(2)5-7/h3,5-6H,4H2,1-2H3
InChIKeyQIJNXPNVMDMQTC-UHFFFAOYSA-N
XLogP1.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2H-azepine?
The IUPAC name of 4,6-dimethyl-2H-azepine (CID 121306140) is 4,6-dimethyl-2H-azepine.
What is the SMILES notation for 4,6-dimethyl-2H-azepine?
The canonical SMILES for 4,6-dimethyl-2H-azepine is CC1=CCN=CC(C)=C1.
What is the InChIKey of 4,6-dimethyl-2H-azepine?
The InChIKey is QIJNXPNVMDMQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-3-4-9-6-8(2)5-7/h3,5-6H,4H2,1-2H3.
What are the key properties of 4,6-dimethyl-2H-azepine?
4,6-dimethyl-2H-azepine has a molecular weight of 121.18 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2H-azepine is sourced from PubChem (CID 121306140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).